(6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate

C12H8N4O7S — CID 91140038

IUPAC(6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate
SMILESNS(=O)(=O)Oc1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H8N4O7S/c13-24(21,22)23-8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)
InChIKeyHANVGJFKZFGOPW-UHFFFAOYSA-N
MW352.28 g/mol
LogP-0.14
Rot. Bonds3

About (6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate

(6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate (PubChem CID 91140038) has the molecular formula C12H8N4O7S and a molecular weight of 352.28 g/mol. Its IUPAC name is (6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate.

Molecular Properties

Compound Name(6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate
PubChem CID91140038
Molecular FormulaC12H8N4O7S
Molecular Weight352.28 g/mol
Exact Mass352.01
IUPAC Name(6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate
SMILESNS(=O)(=O)Oc1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H8N4O7S/c13-24(21,22)23-8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)
InChIKeyHANVGJFKZFGOPW-UHFFFAOYSA-N
XLogP-0.14
TPSA178.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid
CID 59364519
6-bromo-10-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
CID 15066340
6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide
CID 146015354
6-nitro-2-oxo-1H-benzo[f]quinoxaline-7-sulfonamide
CID 141076342
6-fluoro-5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
CID 21189952
2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid
CID 54263358
6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
CID 15066339
6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile
CID 21189950
[3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate
CID 91322656
4-(2,6-dichlorophenoxy)-3-nitrobenzenesulfonamide
CID 2798123
6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoline-7-sulfonamide
CID 141330390
3-nitrobenzo[b]phenalen-7-one
CID 2825690

Frequently Asked Questions

What is the IUPAC name of (6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate?
The IUPAC name of (6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate (CID 91140038) is (6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate.
What is the SMILES notation for (6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate?
The canonical SMILES for (6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate is NS(=O)(=O)Oc1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of (6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate?
The InChIKey is HANVGJFKZFGOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O7S/c13-24(21,22)23-8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22).
What are the key properties of (6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate?
(6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate has a molecular weight of 352.28 g/mol, XLogP of -0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate is sourced from PubChem (CID 91140038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).